#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
S80      S80 'N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-IS' non-polymer        66  29 .
#
data_comp_S80
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 S80           O3     O    O         0.000      0.000    0.000    0.000
 S80           C4     C    C         0.000      0.872    0.843    0.201
 S80           C3     C    CH1       0.000      2.293    0.435    0.404
 S80           H3     H    H         0.000      2.830    1.298    0.821
 S80           C14    C    CH2       0.000      2.930    0.101   -0.922
 S80           H141   H    H         0.000      2.156    0.181   -1.689
 S80           H142   H    H         0.000      3.281   -0.932   -0.868
 S80           C15    C    CH1       0.000      4.090    1.014   -1.273
 S80           H15    H    H         0.000      4.832    0.951   -0.464
 S80           C16    C    CH3       0.000      3.706    2.478   -1.450
 S80           H163   H    H         0.000      3.244    2.830   -0.565
 S80           H162   H    H         0.000      4.575    3.050   -1.647
 S80           H161   H    H         0.000      3.031    2.570   -2.261
 S80           C17    C    CH3       0.000      4.761    0.559   -2.567
 S80           H173   H    H         0.000      5.126   -0.428   -2.448
 S80           H172   H    H         0.000      4.056    0.582   -3.357
 S80           H171   H    H         0.000      5.566    1.208   -2.794
 S80           C2     C    CH1       0.000      2.420   -0.695    1.385
 S80           H2     H    H         0.000      1.874   -1.559    0.983
 S80           C11    C    CH2       0.000      1.823   -0.343    2.730
 S80           H111   H    H         0.000      1.927   -1.222    3.369
 S80           H112   H    H         0.000      0.763   -0.136    2.568
 S80           C12    C    CH2       0.000      2.472    0.842    3.395
 S80           H121   H    H         0.000      2.292    1.719    2.770
 S80           H122   H    H         0.000      3.546    0.651    3.450
 S80           C13    C    CH2       0.000      1.928    1.093    4.792
 S80           H131   H    H         0.000      2.137    0.251    5.455
 S80           H132   H    H         0.000      0.852    1.278    4.770
 S80           O5     O    OH1       0.000      2.609    2.268    5.275
 S80           HO5    H    H         0.000      2.300    2.477    6.168
 S80           C1     C    C         0.000      3.840   -1.104    1.604
 S80           N1     N    NH1       0.000      4.094   -2.400    1.776
 S80           HN1    H    H         0.000      3.356   -3.089    1.767
 S80           O2     O    OH1       0.000      5.432   -2.760    1.968
 S80           HO2    H    H         0.000      5.672   -3.690    2.098
 S80           O1     O    O         0.000      4.809   -0.349    1.638
 S80           N2     N    NH1       0.000      0.618    2.159    0.218
 S80           HN2    H    H         0.000      1.374    2.814    0.357
 S80           C5     C    CH1       0.000     -0.734    2.648    0.040
 S80           H5     H    H         0.000     -1.421    1.939    0.523
 S80           C10    C    C         0.000     -1.116    2.757   -1.401
 S80           O4     O    O         0.000     -0.229    2.707   -2.246
 S80           C6     C    CH2       0.000     -0.895    3.997    0.721
 S80           H6_1   H    H         0.000     -0.634    4.786    0.012
 S80           H6_2   H    H         0.000     -0.224    4.044    1.580
 S80           C7     C    CH2       0.000     -2.330    4.186    1.185
 S80           H7_1   H    H         0.000     -2.366    5.105    1.774
 S80           H7_2   H    H         0.000     -2.584    3.336    1.822
 S80           C8     C    CH2       0.000     -3.318    4.277    0.045
 S80           H8_1   H    H         0.000     -2.972    5.074   -0.617
 S80           H8_2   H    H         0.000     -4.281    4.558    0.477
 S80           C9     C    CH2       0.000     -3.472    2.993   -0.744
 S80           H9_1   H    H         0.000     -4.431    2.985   -1.267
 S80           H9_2   H    H         0.000     -3.416    2.132   -0.075
 S80           N3     N    N         0.000     -2.402    2.928   -1.702
 S80           C18    C    CH2       0.000     -2.757    3.125   -3.086
 S80           H181   H    H         0.000     -3.783    2.791   -3.255
 S80           H182   H    H         0.000     -2.080    2.553   -3.725
 S80           C19    C    CH2       0.000     -2.641    4.610   -3.419
 S80           H191   H    H         0.000     -3.391    5.149   -2.836
 S80           H192   H    H         0.000     -2.849    4.737   -4.484
 S80           O6     O    O2        0.000     -1.355    5.121   -3.123
 S80           C20    C    CH3       0.000     -1.187    6.518   -3.309
 S80           H203   H    H         0.000     -1.378    6.764   -4.321
 S80           H202   H    H         0.000     -1.864    7.040   -2.685
 S80           H201   H    H         0.000     -0.194    6.789   -3.060
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 S80      O3     n/a    C4     START
 S80      C4     O3     N2     .
 S80      C3     C4     C2     .
 S80      H3     C3     .      .
 S80      C14    C3     C15    .
 S80      H141   C14    .      .
 S80      H142   C14    .      .
 S80      C15    C14    C17    .
 S80      H15    C15    .      .
 S80      C16    C15    H161   .
 S80      H163   C16    .      .
 S80      H162   C16    .      .
 S80      H161   C16    .      .
 S80      C17    C15    H171   .
 S80      H173   C17    .      .
 S80      H172   C17    .      .
 S80      H171   C17    .      .
 S80      C2     C3     C1     .
 S80      H2     C2     .      .
 S80      C11    C2     C12    .
 S80      H111   C11    .      .
 S80      H112   C11    .      .
 S80      C12    C11    C13    .
 S80      H121   C12    .      .
 S80      H122   C12    .      .
 S80      C13    C12    O5     .
 S80      H131   C13    .      .
 S80      H132   C13    .      .
 S80      O5     C13    HO5    .
 S80      HO5    O5     .      .
 S80      C1     C2     O1     .
 S80      N1     C1     O2     .
 S80      HN1    N1     .      .
 S80      O2     N1     HO2    .
 S80      HO2    O2     .      .
 S80      O1     C1     .      .
 S80      N2     C4     C5     .
 S80      HN2    N2     .      .
 S80      C5     N2     C6     .
 S80      H5     C5     .      .
 S80      C10    C5     O4     .
 S80      O4     C10    .      .
 S80      C6     C5     C7     .
 S80      H6_1   C6     .      .
 S80      H6_2   C6     .      .
 S80      C7     C6     C8     .
 S80      H7_1   C7     .      .
 S80      H7_2   C7     .      .
 S80      C8     C7     C9     .
 S80      H8_1   C8     .      .
 S80      H8_2   C8     .      .
 S80      C9     C8     N3     .
 S80      H9_1   C9     .      .
 S80      H9_2   C9     .      .
 S80      N3     C9     C18    .
 S80      C18    N3     C19    .
 S80      H181   C18    .      .
 S80      H182   C18    .      .
 S80      C19    C18    O6     .
 S80      H191   C19    .      .
 S80      H192   C19    .      .
 S80      O6     C19    C20    .
 S80      C20    O6     H201   .
 S80      H203   C20    .      .
 S80      H202   C20    .      .
 S80      H201   C20    .      END
 S80      C10    N3     .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 S80      O4     C10       double      1.220    0.020
 S80      C10    N3        single      1.330    0.020
 S80      C10    C5        single      1.500    0.020
 S80      N3     C9        single      1.455    0.020
 S80      C18    N3        single      1.455    0.020
 S80      C9     C8        single      1.524    0.020
 S80      H9_1   C9        single      1.092    0.020
 S80      H9_2   C9        single      1.092    0.020
 S80      C8     C7        single      1.524    0.020
 S80      H8_1   C8        single      1.092    0.020
 S80      H8_2   C8        single      1.092    0.020
 S80      C7     C6        single      1.524    0.020
 S80      H7_1   C7        single      1.092    0.020
 S80      H7_2   C7        single      1.092    0.020
 S80      C6     C5        single      1.524    0.020
 S80      H6_1   C6        single      1.092    0.020
 S80      H6_2   C6        single      1.092    0.020
 S80      C5     N2        single      1.450    0.020
 S80      H5     C5        single      1.099    0.020
 S80      N2     C4        single      1.330    0.020
 S80      HN2    N2        single      1.010    0.020
 S80      C3     C4        single      1.500    0.020
 S80      C4     O3        double      1.220    0.020
 S80      C2     C3        single      1.524    0.020
 S80      C14    C3        single      1.524    0.020
 S80      H3     C3        single      1.099    0.020
 S80      C1     C2        single      1.500    0.020
 S80      C11    C2        single      1.524    0.020
 S80      H2     C2        single      1.099    0.020
 S80      O1     C1        double      1.220    0.020
 S80      N1     C1        single      1.330    0.020
 S80      O2     N1        single      1.392    0.020
 S80      HN1    N1        single      1.010    0.020
 S80      HO2    O2        single      0.967    0.020
 S80      C12    C11       single      1.524    0.020
 S80      H111   C11       single      1.092    0.020
 S80      H112   C11       single      1.092    0.020
 S80      C13    C12       single      1.524    0.020
 S80      H121   C12       single      1.092    0.020
 S80      H122   C12       single      1.092    0.020
 S80      O5     C13       single      1.432    0.020
 S80      H131   C13       single      1.092    0.020
 S80      H132   C13       single      1.092    0.020
 S80      HO5    O5        single      0.967    0.020
 S80      C15    C14       single      1.524    0.020
 S80      H141   C14       single      1.092    0.020
 S80      H142   C14       single      1.092    0.020
 S80      C17    C15       single      1.524    0.020
 S80      C16    C15       single      1.524    0.020
 S80      H15    C15       single      1.099    0.020
 S80      H171   C17       single      1.059    0.020
 S80      H172   C17       single      1.059    0.020
 S80      H173   C17       single      1.059    0.020
 S80      H161   C16       single      1.059    0.020
 S80      H162   C16       single      1.059    0.020
 S80      H163   C16       single      1.059    0.020
 S80      C19    C18       single      1.524    0.020
 S80      H181   C18       single      1.092    0.020
 S80      H182   C18       single      1.092    0.020
 S80      O6     C19       single      1.426    0.020
 S80      H191   C19       single      1.092    0.020
 S80      H192   C19       single      1.092    0.020
 S80      C20    O6        single      1.426    0.020
 S80      H201   C20       single      1.059    0.020
 S80      H202   C20       single      1.059    0.020
 S80      H203   C20       single      1.059    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 S80      O3     C4     C3      120.500    3.000
 S80      O3     C4     N2      123.000    3.000
 S80      C3     C4     N2      116.500    3.000
 S80      C4     C3     H3      108.810    3.000
 S80      C4     C3     C14     109.470    3.000
 S80      C4     C3     C2      109.470    3.000
 S80      H3     C3     C14     108.340    3.000
 S80      H3     C3     C2      108.340    3.000
 S80      C14    C3     C2      111.000    3.000
 S80      C3     C14    H141    109.470    3.000
 S80      C3     C14    H142    109.470    3.000
 S80      C3     C14    C15     111.000    3.000
 S80      H141   C14    H142    107.900    3.000
 S80      H141   C14    C15     109.470    3.000
 S80      H142   C14    C15     109.470    3.000
 S80      C14    C15    H15     108.340    3.000
 S80      C14    C15    C16     111.000    3.000
 S80      C14    C15    C17     111.000    3.000
 S80      H15    C15    C16     108.340    3.000
 S80      H15    C15    C17     108.340    3.000
 S80      C16    C15    C17     111.000    3.000
 S80      C15    C16    H163    109.470    3.000
 S80      C15    C16    H162    109.470    3.000
 S80      C15    C16    H161    109.470    3.000
 S80      H163   C16    H162    109.470    3.000
 S80      H163   C16    H161    109.470    3.000
 S80      H162   C16    H161    109.470    3.000
 S80      C15    C17    H173    109.470    3.000
 S80      C15    C17    H172    109.470    3.000
 S80      C15    C17    H171    109.470    3.000
 S80      H173   C17    H172    109.470    3.000
 S80      H173   C17    H171    109.470    3.000
 S80      H172   C17    H171    109.470    3.000
 S80      C3     C2     H2      108.340    3.000
 S80      C3     C2     C11     111.000    3.000
 S80      C3     C2     C1      109.470    3.000
 S80      H2     C2     C11     108.340    3.000
 S80      H2     C2     C1      108.810    3.000
 S80      C11    C2     C1      109.470    3.000
 S80      C2     C11    H111    109.470    3.000
 S80      C2     C11    H112    109.470    3.000
 S80      C2     C11    C12     111.000    3.000
 S80      H111   C11    H112    107.900    3.000
 S80      H111   C11    C12     109.470    3.000
 S80      H112   C11    C12     109.470    3.000
 S80      C11    C12    H121    109.470    3.000
 S80      C11    C12    H122    109.470    3.000
 S80      C11    C12    C13     111.000    3.000
 S80      H121   C12    H122    107.900    3.000
 S80      H121   C12    C13     109.470    3.000
 S80      H122   C12    C13     109.470    3.000
 S80      C12    C13    H131    109.470    3.000
 S80      C12    C13    H132    109.470    3.000
 S80      C12    C13    O5      109.470    3.000
 S80      H131   C13    H132    107.900    3.000
 S80      H131   C13    O5      109.470    3.000
 S80      H132   C13    O5      109.470    3.000
 S80      C13    O5     HO5     109.470    3.000
 S80      C2     C1     N1      116.500    3.000
 S80      C2     C1     O1      120.500    3.000
 S80      N1     C1     O1      123.000    3.000
 S80      C1     N1     HN1     120.000    3.000
 S80      C1     N1     O2      120.000    3.000
 S80      HN1    N1     O2      120.200    3.000
 S80      N1     O2     HO2     120.000    3.000
 S80      C4     N2     HN2     120.000    3.000
 S80      C4     N2     C5      121.500    3.000
 S80      HN2    N2     C5      118.500    3.000
 S80      N2     C5     H5      108.550    3.000
 S80      N2     C5     C10     111.600    3.000
 S80      N2     C5     C6      110.000    3.000
 S80      H5     C5     C10     108.810    3.000
 S80      H5     C5     C6      108.340    3.000
 S80      C10    C5     C6      109.470    3.000
 S80      C5     C10    O4      120.500    3.000
 S80      C5     C10    N3      116.500    3.000
 S80      O4     C10    N3      123.000    3.000
 S80      C5     C6     H6_1    109.470    3.000
 S80      C5     C6     H6_2    109.470    3.000
 S80      C5     C6     C7      111.000    3.000
 S80      H6_1   C6     H6_2    107.900    3.000
 S80      H6_1   C6     C7      109.470    3.000
 S80      H6_2   C6     C7      109.470    3.000
 S80      C6     C7     H7_1    109.470    3.000
 S80      C6     C7     H7_2    109.470    3.000
 S80      C6     C7     C8      111.000    3.000
 S80      H7_1   C7     H7_2    107.900    3.000
 S80      H7_1   C7     C8      109.470    3.000
 S80      H7_2   C7     C8      109.470    3.000
 S80      C7     C8     H8_1    109.470    3.000
 S80      C7     C8     H8_2    109.470    3.000
 S80      C7     C8     C9      111.000    3.000
 S80      H8_1   C8     H8_2    107.900    3.000
 S80      H8_1   C8     C9      109.470    3.000
 S80      H8_2   C8     C9      109.470    3.000
 S80      C8     C9     H9_1    109.470    3.000
 S80      C8     C9     H9_2    109.470    3.000
 S80      C8     C9     N3      105.000    3.000
 S80      H9_1   C9     H9_2    107.900    3.000
 S80      H9_1   C9     N3      109.470    3.000
 S80      H9_2   C9     N3      109.470    3.000
 S80      C9     N3     C18     120.000    3.000
 S80      C9     N3     C10     127.000    3.000
 S80      C18    N3     C10     127.000    3.000
 S80      N3     C18    H181    109.470    3.000
 S80      N3     C18    H182    109.470    3.000
 S80      N3     C18    C19     105.000    3.000
 S80      H181   C18    H182    107.900    3.000
 S80      H181   C18    C19     109.470    3.000
 S80      H182   C18    C19     109.470    3.000
 S80      C18    C19    H191    109.470    3.000
 S80      C18    C19    H192    109.470    3.000
 S80      C18    C19    O6      109.470    3.000
 S80      H191   C19    H192    107.900    3.000
 S80      H191   C19    O6      109.470    3.000
 S80      H192   C19    O6      109.470    3.000
 S80      C19    O6     C20     111.800    3.000
 S80      O6     C20    H203    109.470    3.000
 S80      O6     C20    H202    109.470    3.000
 S80      O6     C20    H201    109.470    3.000
 S80      H203   C20    H202    109.470    3.000
 S80      H203   C20    H201    109.470    3.000
 S80      H202   C20    H201    109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 S80      var_1    O3     C4     C3     C2       -40.286   20.000   3
 S80      var_2    C4     C3     C14    C15      120.878   20.000   3
 S80      var_3    C3     C14    C15    C17      176.904   20.000   3
 S80      var_4    C14    C15    C16    H161     -62.645   20.000   3
 S80      var_5    C14    C15    C17    H171     180.000   20.000   3
 S80      var_6    C4     C3     C2     C1       180.000   20.000   3
 S80      var_7    C3     C2     C11    C12      -56.334   20.000   3
 S80      var_8    C2     C11    C12    C13     -175.378   20.000   3
 S80      var_9    C11    C12    C13    O5      -179.980   20.000   3
 S80      var_10   C12    C13    O5     HO5      180.000   20.000   1
 S80      var_11   C3     C2     C1     O1        32.165   20.000   3
 S80      CONST_1  C2     C1     N1     O2       180.000    0.000   0
 S80      var_12   C1     N1     O2     HO2      180.000   20.000   1
 S80      CONST_2  O3     C4     N2     C5         0.000    0.000   0
 S80      var_13   C4     N2     C5     C6       151.283   20.000   3
 S80      var_14   N2     C5     C10    O4       -11.098   20.000   3
 S80      CONST_3  C5     C10    N3     C9         0.000    0.000   0
 S80      var_15   N2     C5     C6     C7      -155.174   20.000   3
 S80      var_16   C5     C6     C7     C8       -66.819   20.000   3
 S80      var_17   C6     C7     C8     C9        66.999   20.000   3
 S80      var_18   C7     C8     C9     N3       -86.457   20.000   3
 S80      var_19   C8     C9     N3     C18     -108.046   20.000   1
 S80      var_20   C9     N3     C18    C19       89.996   20.000   1
 S80      var_21   N3     C18    C19    O6        60.002   20.000   3
 S80      var_22   C18    C19    O6     C20      179.972   20.000   1
 S80      var_23   C19    O6     C20    H201     180.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S80      chir_01  C5     C10    C6     N2        positiv
 S80      chir_02  C3     C4     C2     C14       negativ
 S80      chir_03  C2     C3     C1     C11       negativ
 S80      chir_04  C15    C14    C17    C16       negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 S80      plan-1    C10       0.020
 S80      plan-1    O4        0.020
 S80      plan-1    N3        0.020
 S80      plan-1    C5        0.020
 S80      plan-2    N3        0.020
 S80      plan-2    C10       0.020
 S80      plan-2    C9        0.020
 S80      plan-2    C18       0.020
 S80      plan-3    N2        0.020
 S80      plan-3    C5        0.020
 S80      plan-3    C4        0.020
 S80      plan-3    HN2       0.020
 S80      plan-4    C4        0.020
 S80      plan-4    N2        0.020
 S80      plan-4    C3        0.020
 S80      plan-4    O3        0.020
 S80      plan-4    HN2       0.020
 S80      plan-5    C1        0.020
 S80      plan-5    C2        0.020
 S80      plan-5    O1        0.020
 S80      plan-5    N1        0.020
 S80      plan-5    HN1       0.020
 S80      plan-6    N1        0.020
 S80      plan-6    C1        0.020
 S80      plan-6    O2        0.020
 S80      plan-6    HN1       0.020
